REMARK Name = BDB022696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.257 -2.828 -0.835 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.688 -2.304 -2.004 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.216 -3.054 -2.776 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.539 -4.353 -2.364 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.029 -4.884 -1.206 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.922 -4.124 -0.445 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.796 -2.260 1.065 0.00 0.00 +0.220 C ATOM 8 N LIG 1 2.136 -1.987 -0.123 0.00 0.00 -0.285 N ATOM 9 H LIG 1 2.275 -1.065 -0.520 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.739 -3.303 1.705 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 5.625 0.747 2.362 0.00 0.00 +0.073 C ATOM 12 C LIG 1 4.928 -0.052 3.475 0.00 0.00 +0.023 C ATOM 13 C LIG 1 4.166 -1.276 2.958 0.00 0.00 +0.014 C ATOM 14 C LIG 1 3.648 -1.074 1.531 0.00 0.00 +0.075 C ATOM 15 C LIG 1 4.813 -0.827 0.554 0.00 0.00 +0.014 C ATOM 16 C LIG 1 6.033 -0.168 1.205 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 7.235 2.612 2.268 0.00 0.00 +0.237 C ATOM 18 N LIG 1 6.765 1.480 2.890 0.00 0.00 -0.309 N ATOM 19 H LIG 1 7.337 1.034 3.594 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.711 3.134 1.292 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 9.139 4.158 2.335 0.00 0.00 +0.013 C ATOM 22 C LIG 1 8.470 3.144 2.900 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -0.847 -2.454 -4.010 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 N LIG 1 -2.253 -2.177 -3.793 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -2.810 -3.025 -3.773 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.746 -1.274 -2.870 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -2.130 -0.041 -2.574 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -2.680 0.806 -1.642 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -1.861 1.917 -1.598 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -0.856 1.637 -2.559 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -3.820 0.459 -0.989 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.341 -0.685 -1.319 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -1.008 0.449 -3.151 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.856 -1.575 -2.248 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -2.018 3.134 -0.737 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -0.822 3.322 0.198 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -2.247 4.394 -1.573 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -5.484 -1.155 -0.757 0.00 0.00 -0.459 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.125 -0.345 0.251 0.00 0.00 +0.181 C ATOM 40 C LIG 1 -6.942 0.779 -0.396 0.00 0.00 +0.073 C ATOM 41 C LIG 1 -8.426 0.448 -0.387 0.00 0.00 +0.163 C ATOM 42 O LIG 1 -8.925 0.257 0.936 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 -8.066 -0.474 1.812 0.00 0.00 +0.163 C ATOM 44 C LIG 1 -7.002 -1.277 1.088 0.00 0.00 +0.073 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10